13-cyclohexyl-5-[2-oxo-2-(1-tricyclo[5.3.1.03,9]undecanylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

C36H43N3O3 — CID 70876663

About 13-cyclohexyl-5-[2-oxo-2-(1-tricyclo[5.3.1.03,9]undecanylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

13-cyclohexyl-5-[2-oxo-2-(1-tricyclo[5.3.1.03,9]undecanylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (PubChem CID 70876663) has the molecular formula C36H43N3O3 and a molecular weight of 565.76 g/mol. Its IUPAC name is 13-cyclohexyl-5-[2-oxo-2-(1-tricyclo[5.3.1.03,9]undecanylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

Molecular Properties

• Compound Name: 13-cyclohexyl-5-[2-oxo-2-(1-tricyclo[5.3.1.03,9]undecanylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
• PubChem CID: 70876663
• Molecular Formula: C36H43N3O3
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.33
• IUPAC Name: 13-cyclohexyl-5-[2-oxo-2-(1-tricyclo[5.3.1.03,9]undecanylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
• SMILES: O=C(CN1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21)NC12CC3CCCC(C1)C(C3)C2
• InChI: InChI=1S/C36H43N3O3/c40-32(37-36-19-23-7-6-10-26(20-36)27(17-23)21-36)22-38-15-16-39-31-18-25(35(41)42)13-14-28(31)33(24-8-2-1-3-9-24)34(39)29-11-4-5-12-30(29)38/h4-5,11-14,18,23-24,26-27H,1-3,6-10,15-17,19-22H2,(H,37,40)(H,41,42)
• InChIKey: CCASYFRUQYRSIV-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-5-[2-oxo-2-(1-tricyclo[5.3.1.03,9]undecanylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

The IUPAC name of 13-cyclohexyl-5-[2-oxo-2-(1-tricyclo[5.3.1.03,9]undecanylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (CID 70876663) is 13-cyclohexyl-5-[2-oxo-2-(1-tricyclo[5.3.1.03,9]undecanylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

What is the SMILES notation for 13-cyclohexyl-5-[2-oxo-2-(1-tricyclo[5.3.1.03,9]undecanylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

The canonical SMILES for 13-cyclohexyl-5-[2-oxo-2-(1-tricyclo[5.3.1.03,9]undecanylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is O=C(CN1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21)NC12CC3CCCC(C1)C(C3)C2.

What is the InChIKey of 13-cyclohexyl-5-[2-oxo-2-(1-tricyclo[5.3.1.03,9]undecanylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

The InChIKey is CCASYFRUQYRSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O3/c40-32(37-36-19-23-7-6-10-26(20-36)27(17-23)21-36)22-38-15-16-39-31-18-25(35(41)42)13-14-28(31)33(24-8-2-1-3-9-24)34(39)29-11-4-5-12-30(29)38/h4-5,11-14,18,23-24,26-27H,1-3,6-10,15-17,19-22H2,(H,37,40)(H,41,42).

What are the key properties of 13-cyclohexyl-5-[2-oxo-2-(1-tricyclo[5.3.1.03,9]undecanylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

13-cyclohexyl-5-[2-oxo-2-(1-tricyclo[5.3.1.03,9]undecanylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid has a molecular weight of 565.76 g/mol, XLogP of 7.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-5-[2-oxo-2-(1-tricyclo[5.3.1.03,9]undecanylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is sourced from PubChem (CID 70876663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).